(1S,6R)-6-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid

C16H23N3O2 — CID 104963303

IUPAC(1S,6R)-6-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid
SMILESCn1nc(C2CCCCC2)nc1[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C16H23N3O2/c1-19-15(12-9-5-6-10-13(12)16(20)21)17-14(18-19)11-7-3-2-4-8-11/h5-6,11-13H,2-4,7-10H2,1H3,(H,20,21)/t12-,13+/m1/s1
InChIKeyQXVZNTMGTFPSIU-OLZOCXBDSA-N
MW289.38 g/mol
LogP3.00
Rot. Bonds3

About (1S,6R)-6-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 104963303) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is (1S,6R)-6-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid
PubChem CID104963303
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name(1S,6R)-6-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid
SMILESCn1nc(C2CCCCC2)nc1[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C16H23N3O2/c1-19-15(12-9-5-6-10-13(12)16(20)21)17-14(18-19)11-7-3-2-4-8-11/h5-6,11-13H,2-4,7-10H2,1H3,(H,20,21)/t12-,13+/m1/s1
InChIKeyQXVZNTMGTFPSIU-OLZOCXBDSA-N
XLogP3.00
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,6R)-6-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid
CID 62720546
(1S,6R)-6-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid
CID 104963301
(1S,6R)-6-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)cyclohex-3-ene-1-carboxylic acid
CID 104963281
2-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)cyclohexan-1-amine
CID 64815858
(1S,6R)-6-(2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid
CID 94552877
2-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)acetic acid
CID 62722916
6-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]cyclohex-3-ene-1-carboxylic acid
CID 112597619
2-[(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methoxy]acetic acid
CID 55111659
2-cyclohexyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid
CID 82567782
3-cyclopentyl-1-methyl-5-pyrrolidin-2-yl-1,2,4-triazole
CID 62722373
2-(5-amino-1-methyl-1,2,4-triazol-3-yl)cyclopentane-1-carboxylic acid
CID 104605775
4-(5-cyclopentyl-2-methyl-1,2,4-triazol-3-yl)-3-methylbutanoic acid
CID 62943913

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid (CID 104963303) is (1S,6R)-6-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid is Cn1nc(C2CCCCC2)nc1[C@@H]1CC=CC[C@@H]1C(=O)O.
What is the InChIKey of (1S,6R)-6-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is QXVZNTMGTFPSIU-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-19-15(12-9-5-6-10-13(12)16(20)21)17-14(18-19)11-7-3-2-4-8-11/h5-6,11-13H,2-4,7-10H2,1H3,(H,20,21)/t12-,13+/m1/s1.
What are the key properties of (1S,6R)-6-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 289.38 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 104963303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).